| SpectraBase Compound ID | 72jRtHKYI2B |
|---|---|
| InChI | InChI=1S/C36H68N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-35(40)43-32(26-21-6-4-2)27-22-20-23-29-34(39)38-33(36(41)42)28-25-31-37/h13-14,32-33H,3-12,15-31,37H2,1-2H3,(H,38,39)(H,41,42)/b14-13- |
| InChIKey | IRIJUGJMEAJDKU-YPKPFQOONA-N |
| Mol Weight | 608.9 g/mol |
| Molecular Formula | C36H68N2O5 |
| Exact Mass | 608.512823 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FaW350l5if6 |
|---|---|
| Name | NAOrn 19:1/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.512823293 u |
| Formula | C36H68N2O5 |
| InChI | InChI=1S/C36H68N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-30-35(40)43-32(26-21-6-4-2)27-22-20-23-29-34(39)38-33(36(41)42)28-25-31-37/h13-14,32-33H,3-12,15-31,37H2,1-2H3,(H,38,39)(H,41,42)/b14-13- |
| InChIKey | IRIJUGJMEAJDKU-YPKPFQOONA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+H]+ |
| SMILES | CCCCCCCCC\C=C/CCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |